N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline

C50H31N3OS — CID 166974739

IUPACN,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4oc5cc6ccccc6cc5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C50H31N3OS/c1-4-14-33(15-5-1)46-49-47(40-22-12-13-23-45(40)55-49)52-50(51-46)36-29-41(48-43(30-36)42-28-34-16-10-11-17-35(34)31-44(42)54-48)32-24-26-39(27-25-32)53(37-18-6-2-7-19-37)38-20-8-3-9-21-38/h1-31H
InChIKeyOXVANWBWTSCSJO-UHFFFAOYSA-N
MW721.89 g/mol
LogP14.37
Rot. Bonds6

About N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline

N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline (PubChem CID 166974739) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline.

Molecular Properties

Compound NameN,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline
PubChem CID166974739
Molecular FormulaC50H31N3OS
Molecular Weight721.89 g/mol
Exact Mass721.22
IUPAC NameN,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4oc5cc6ccccc6cc5c4c3)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C50H31N3OS/c1-4-14-33(15-5-1)46-49-47(40-22-12-13-23-45(40)55-49)52-50(51-46)36-29-41(48-43(30-36)42-28-34-16-10-11-17-35(34)31-44(42)54-48)32-24-26-39(27-25-32)53(37-18-6-2-7-19-37)38-20-8-3-9-21-38/h1-31H
InChIKeyOXVANWBWTSCSJO-UHFFFAOYSA-N
XLogP14.37
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.89
LogP ≤ 514.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]-N,N-diphenylaniline
CID 166974736
N,4-diphenyl-N-[4-[4-(4-phenylnaphtho[2,3-b][1]benzofuran-2-yl)quinazolin-2-yl]phenyl]aniline
CID 166511583
N-naphthalen-2-yl-8-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 176817691
2-[4-(4-naphthalen-1-ylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 156554089
N-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]phenyl]-N,3-diphenylaniline
CID 166974730
4-naphthalen-2-yl-2-[4-(4-phenylphenyl)naphtho[2,3-b][1]benzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 166975067
4-naphthalen-2-yl-2-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 176818693
4-dibenzofuran-3-yl-2-(1-phenylnaphtho[2,3-b][1]benzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 166975746
2-[8-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978761
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 152811481
2-[8-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978282
2-[3-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978263

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline?
The IUPAC name of N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline (CID 166974739) is N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline.
What is the SMILES notation for N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline?
The canonical SMILES for N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline is c1ccc(-c2nc(-c3cc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)c4oc5cc6ccccc6cc5c4c3)nc3c2sc2ccccc23)cc1.
What is the InChIKey of N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline?
The InChIKey is OXVANWBWTSCSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-4-14-33(15-5-1)46-49-47(40-22-12-13-23-45(40)55-49)52-50(51-46)36-29-41(48-43(30-36)42-28-34-16-10-11-17-35(34)31-44(42)54-48)32-24-26-39(27-25-32)53(37-18-6-2-7-19-37)38-20-8-3-9-21-38/h1-31H.
What are the key properties of N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline?
N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline has a molecular weight of 721.89 g/mol, XLogP of 14.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-4-[2-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-4-yl]aniline is sourced from PubChem (CID 166974739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).